qm_helper_init Subroutine

public subroutine qm_helper_init(qm, qmat, cqm, qqm, zqm)

Uses

  • proc~~qm_helper_init~~UsesGraph proc~qm_helper_init qm_helper_init module~mod_topology mod_topology proc~qm_helper_init->module~mod_topology module~mod_memory mod_memory proc~qm_helper_init->module~mod_memory module~mod_topology->module~mod_memory module~mod_adjacency_mat mod_adjacency_mat module~mod_topology->module~mod_adjacency_mat module~mod_constants mod_constants module~mod_memory->module~mod_constants iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_io mod_io module~mod_memory->module~mod_io module~mod_adjacency_mat->module~mod_memory module~mod_constants->iso_c_binding module~mod_io->module~mod_constants

Arguments

Type IntentOptional Attributes Name
type(ommp_qm_helper), intent(inout) :: qm

ommp_qm_helper object to be initialized
integer(kind=ip), intent(in) :: qmat

Number of QM atoms
real(kind=rp), intent(in) :: cqm(:,:)

Coordinates of QM atoms
real(kind=rp), intent(in) :: qqm(:)

Nuclear charges of QM atoms
integer(kind=ip), intent(in) :: zqm(:)

Atomic number of QM atoms

Calls

proc~~qm_helper_init~~CallsGraph proc~qm_helper_init qm_helper_init interface~mallocate mallocate proc~qm_helper_init->interface~mallocate proc~guess_connectivity guess_connectivity proc~qm_helper_init->proc~guess_connectivity proc~topology_init topology_init proc~qm_helper_init->proc~topology_init proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~guess_connectivity->interface~mallocate proc~adj_mat_from_conn adj_mat_from_conn proc~guess_connectivity->proc~adj_mat_from_conn proc~fatal_error fatal_error proc~guess_connectivity->proc~fatal_error proc~ommp_message ommp_message proc~guess_connectivity->proc~ommp_message interface~mfree mfree proc~guess_connectivity->interface~mfree proc~topology_init->interface~mallocate proc~adj_mat_from_conn->interface~mallocate proc~adj_mat_from_conn->interface~mfree proc~compress_list compress_list proc~adj_mat_from_conn->proc~compress_list proc~sort_ivec_inplace sort_ivec_inplace proc~adj_mat_from_conn->proc~sort_ivec_inplace proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~chk_free chk_free proc~l_free1->proc~chk_free proc~compress_list->interface~mallocate proc~compress_list->interface~mfree proc~chk_alloc->proc~fatal_error proc~close_output->proc~ommp_message proc~sort_ivec_inplace->interface~mfree proc~sort_ivec sort_ivec proc~sort_ivec_inplace->proc~sort_ivec proc~r_free1->proc~chk_free proc~i_free2->proc~chk_free proc~i_free1->proc~chk_free proc~r_free3->proc~chk_free proc~r_free2->proc~chk_free proc~l_free2->proc~chk_free proc~i_free3->proc~chk_free proc~chk_free->proc~fatal_error proc~sort_ivec->interface~mallocate proc~sort_ivec->interface~mfree

Called by

proc~~qm_helper_init~~CalledByGraph proc~qm_helper_init qm_helper_init proc~ommp_init_qm_helper ommp_init_qm_helper proc~ommp_init_qm_helper->proc~qm_helper_init proc~c_ommp_init_qm_helper C_ommp_init_qm_helper proc~c_ommp_init_qm_helper->proc~ommp_init_qm_helper

Contents